Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2,2'-Bis(ferrocenylmethyl)-5,5'-(m-phenyl-ene)di-2H-tetra-zole.

ABSTRACT: In the title compound, [Fe(2)(C(5)H(5))(2)(C(20)H(16)N(8))], one of the unsubstituted cyclo-penta-diene (Cp) rings is disordered over two positions, with site-occupancy factors of 0.609?(19) and 0.391?(19). The dihedral angle formed by the benzene ring with the tetra-zole rings are 51.86?(15) and 3.76?(11)°. In the crystal structure, centrosymmetrically related mol-ecules are linked into dimers by inter-molecular C-H?N hydrogen-bonding inter-actions.

SUBMITTER: Chen F

PROVIDER: S-EPMC2969445 | biostudies-other | 2009

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

2,2'-Bis(ferrocenylmethyl)-5,5'-(m-phenyl-ene)di-2H-tetra-zole.

Chen Fang F

Acta crystallographica. Section E, Structure reports online 20090617 Pt 7

In the title compound, [Fe(2)(C(5)H(5))(2)(C(20)H(16)N(8))], one of the unsubstituted cyclo-penta-diene (Cp) rings is disordered over two positions, with site-occupancy factors of 0.609 (19) and 0.391 (19). The dihedral angle formed by the benzene ring with the tetra-zole rings are 51.86 (15) and 3.76 (11)°. In the crystal structure, centrosymmetrically related mol-ecules are linked into dimers by inter-molecular C-H⋯N hydrogen-bonding inter-actions. ...[more]

PMID: 21582716

Similar Datasets

5,5'-(p-Phenyl-ene)di-1H-tetra-zole.

Project description:Crystals of the title organic compound, C(8)H(6)N(8), were generated in situ through the [2 + 3]-cyclo-addition reaction involving the precursor 1,4-dicyano-benzene and azide in water with Zn(2+) as Lewis acid. The asymmetric unit consists of one half-mol-ecule, and a twofold axis of symmetry passes through the centre of the benzene ring. There is an inter-molecular N-H?N hydrogen bond. The mol-ecules are assembled into a three-dimensional supra-molecular framework by ?-? stacking inter-actions, with a perpendicular distance of 3.256?Å [centroid-centroid = 3.9731?(8)?Å] between two tetra-zole ring planes, and 3.382?Å between the benz-ene ring and tetra-zole ring planes [centroid-centroid = 3.5010?(9)?Å].

| S-EPMC2919293 | biostudies-literature

5,5'-[(1,4-Phenyl-enedimethyl-ene)bis-(sulfanedi-yl)]bis-(1-methyl-1H-1,2,3,4-tetra-zole).

Project description:The title mol-ecule, C(12)H(14)N(8)S(2), has point symmetry [Formula: see text] since it is situated on a crystallographic centre of symmetry. The 1-meth-yl/5-thio groups are in an anti-periplanar conformation. The dihedral angle between the benzene and tetra-zole rings is 84.33?(2)°. In the crystal, C-H?N hydrogen bonds link mol-ecules into ladder-like chains running along the b axis. There are also C-H?? inter-actions present in the crystal structure.

| S-EPMC3247454 | biostudies-literature

5,5'-Di-4-pyridyl-2,2'-(5-tert-butyl-m-phenyl-ene)bis-(1,3,4-oxadiazole).

Project description:The title compound, C(24)H(20)N(6)O(2), is a novel 1,3,4-oxadiazole derivative which has potential as an electron-transporting material in organic electroluminescent (EL) devices. In the crystal, the mol-ecular framework is almost planar with an r.m.s. deviation of 0.091 (4) Å and it exists in an E form. Intra-molecular C-H⋯O and C-H⋯N hydrogen bonds are observed between the benzene and 1,3,4-oxadiazole rings. The tert-butyl group is disordered over two sites, with occupancy factors of 0.78 (1) and 0.22 (1) for the major and minor orientations, respectively. In the crystal structure, mol-ecules aggregate via C-H⋯N inter-actions, forming mol-ecular tapes along the b axis, which aggregate to form a mol-ecular sheet via C-H⋯N inter-actions.

| S-EPMC2977492 | biostudies-literature

5,5'-(Butane-1,4-di-yl)bis-(1H-tetra-zole) dihydrate.

Project description:The title compound, C(6)H(10)N(8)·2H(2)O, was prepared by the reaction of hexanedinitrile and sodium azide. The di-1H-tetra-zole mol-ecule lies on a crystallographic centre of inversion and is linked to the water mol-ecules by N-H?O and O-H?N hydrogen bonds, forming a two-dimensional supra-molecular structure in the crystal.

| S-EPMC3011479 | biostudies-literature

2,2'-(1,4-Phenyl-ene)bis-(propane-2,2-di-yl) bis-(benzodi-thio-ate).

Project description:The title compound, C26H26S4, shows a dihedral angle of 76.64 (15)° between the central and peripheral benzene rings. An inversion center is located at the centroid of the thio-benzoyl ring. In the crystal, weak C-H⋯S inter-actions form C(5) chains along [001]. There are no classical hydrogen bonds.

| S-EPMC3998285 | biostudies-literature

1,1',5,5'-Tetra-methyl-2,2'-diphenyl-4,4'-[p-phenyl-enebis(methyl-idynenitrilo)]di-1H-pyrazol-3(2H)-one.

Project description:In the centrosymmetric title compound, C(30)H(28)N(6)O(2), the dihedral angles between the anti-pyrine ring and the terminal phenyl and central benzene rings are 50.55 (10) and 14.62 (9)°, respectively. Some short inter-molecular C-H⋯O inter-actions may help to establish the packing. An intramolecular C-H⋯O hydrogen bond is also present.

| S-EPMC2962109 | biostudies-literature

A new polymorph of 5,5'-(ethane-1,2-di-yl)bis-(1H-tetra-zole).

Project description:The asymmetric unit of the title compound, C(4)H(6)N(8), contains a quarter of the mol-ecule, which possesses a crystallographically imposed centre of symmetry with all non-H atoms situated on a mirror plane. The crystal packing exhibits inter-molecular N-H⋯N hydrogen bonds and π-π stacking inter-actions between the tetra-zole rings of adjacent mol-ecules [centroid-centroid distance = 3.4402 (10) Å].

| S-EPMC3343959 | biostudies-literature

2,2'-(p-Phenyl-ene)bis-(1,4,5,6-tetra-hydro-pyrimidinium) bis-[dicyanidoargentate(I)].

Project description:The asymmetric unit of the title compound, (C(14)H(20)N(4))[Ag(CN)(2)](2), contains one-half of a centrosymmetric 2,2'-(p-phenyl-ene)bis-(1,4,5,6-tetra-hydro-pyrimidinium) (H(2)btb) cation and one [Ag(CN)(2)](-) anion. In the anions, the Ag(I) atoms adopt near linear coordination modes with the two attached cyanide groups [C-Ag-C = 173.3?(2)°]. In the crystal structure, each H(2)btb cation links four [Ag(CN)(2)](-) anions via N-H?N hydrogen bonds into a one-dimensional ribbon.

| S-EPMC2961762 | biostudies-literature

2,2'-(Sulfanediyldimethyl-ene)bis-(1,3-benzothia-zole).

Project description:In the title compound, C(16)H(12)N(2)S(3), the two benzothia-zole groups are oriented differently with respect to the -CH(2)- groups, one being approximately staggered and one nearly eclipsed. A sulfur-π inter-action of 3.3627 (11) Å is observed between the bridging thio-ether S atom and a thia-zole ring. The crystal packing is further stabilized by inter-molecular C-H⋯N and C-H⋯π inter-actions.

| S-EPMC3052028 | biostudies-literature

5,5'-Di-4-pyridyl-2,2'-(p-phenyl-ene)di-1,3,4-oxadiazole.

Project description:In the crystal structure of the title compound, C(20)H(12)N(6)O(2), the mol-ecules are located on centres of inversion. The complete mol-ecule is almost planar, with a maximum deviation from the mean plane of 0.0657?(1)?Å for the O atom. In the crystal, mol-ecules are stacked into columns elongated in the a axis direction. The centroid-centroid distances between the aromatic rings of the mol-ecules within the columns are 3.6406?(1) and 3.6287?(2)?Å. Mol-ecules are additionally connected via weak inter-molecular C-H?N hydrogen bonding.

| S-EPMC2971886 | biostudies-other

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data